Related papers: Photoabsorption in Sodium Clusters: First Principl…
We review the recent progress made in the computation of electromagnetic response functions in light and medium-mass nuclei using coupled-cluster theory. We show how a many-body formulation of the Lorentz integral transform method allows to…
In this paper, optical and electronic properties of diamond shaped graphene quantum dots (DQDs) have been studied by employing large-scale electron-correlated calculations. The computations have been performed using the \pi-electron…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
Plasmonic core-satellite nanostructures have recently attracted interest in photocatalytic applications. The core plasmonic nanoparticle acts like an antenna, funnelling incident light into the near-field region, where it excites the…
We calculate the excitation energies of small neutral sodium clusters in the framework of time-dependent density-functional theory. In the presented calculations, we extract these energies from the power spectra of the dipole and quadrupole…
Recently, a homogenization procedure has been proposed, based on the tight lower bounds of the Bergman-Milton formulation, and successfully applied to dilute ternary nanocomposites to predict optical data without using any fitting…
Based on the theory of the optical properties of fractal clusters, which is an operator-based modification of the coupled-dipole method, an alternate solution is proposed for the problem of adequately describing the evolution of optical…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Angle-resolved photoelectron spectroscopy of the unpaired electron in sodium-doped water, methanol, ammonia, and dimethyl ether clusters is presented. The experimental observations and the complementary calculations are consistent with…
Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters Bi$_{n}$C$_{2n}$$^+$ ($3 \le n \le 9$) indicate significant differences in types of bonding…
Accurate photodissociation cross sections have been computed for transitions from the X $^1\Sigma^+$ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment…
The influence of electrostatic interactions on the ordering of sodium ions in Na$_x$CoO$_2$ is studied theoretically through Monte-Carlo simulations. For large $x$ small di- or tri-vacancy clusters are stable with respect to isolated Na…
We report on the possibility of describing the absorption and emission characteristics of an ensemble of silicon nanocrystals (NCs) with realistic distributions in the NC size, by the sum of the reponses of the single NCs. The individual NC…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
The abundance spectrum of Na^-_{n~7-140} anions formed by low energy electron attachment to free nanoclusters is measured to be strongly and nontrivially restructured with respect to the neutral precursor beam. This restructuring is…
We theoretically investigate optical absorption of molecules embedded nearby metallic antennas by using discrete dipole approximation method. It is found that the spectral peak of the absorption is shifted due to the radiation-induced…
We present ab initio absorption spectra of six three-dimensional semiconductors and insulators calculated using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The spectra are…
We present linear response theories in the continuum capable of describing photoionization spectra and dynamic polarizabilities of finite systems with no spatial symmetry. Our formulations are based on the time-dependent local density…
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the…